1H-3-benzazepine-2-carbonyl chloride

C11H8ClNO — CID 159742982

IUPAC1H-3-benzazepine-2-carbonyl chloride
SMILESO=C(Cl)C1=NC=Cc2ccccc2C1
InChIInChI=1S/C11H8ClNO/c12-11(14)10-7-9-4-2-1-3-8(9)5-6-13-10/h1-6H,7H2
InChIKeyNCRPLMGLTMEFOJ-UHFFFAOYSA-N
MW205.64 g/mol
LogP2.42
Rot. Bonds1

About 1H-3-benzazepine-2-carbonyl chloride

1H-3-benzazepine-2-carbonyl chloride (PubChem CID 159742982) has the molecular formula C11H8ClNO and a molecular weight of 205.64 g/mol. Its IUPAC name is 1H-3-benzazepine-2-carbonyl chloride.

Molecular Properties

Compound Name1H-3-benzazepine-2-carbonyl chloride
PubChem CID159742982
Molecular FormulaC11H8ClNO
Molecular Weight205.64 g/mol
Exact Mass205.03
IUPAC Name1H-3-benzazepine-2-carbonyl chloride
SMILESO=C(Cl)C1=NC=Cc2ccccc2C1
InChIInChI=1S/C11H8ClNO/c12-11(14)10-7-9-4-2-1-3-8(9)5-6-13-10/h1-6H,7H2
InChIKeyNCRPLMGLTMEFOJ-UHFFFAOYSA-N
XLogP2.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
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CID 67393892
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Frequently Asked Questions

What is the IUPAC name of 1H-3-benzazepine-2-carbonyl chloride?
The IUPAC name of 1H-3-benzazepine-2-carbonyl chloride (CID 159742982) is 1H-3-benzazepine-2-carbonyl chloride.
What is the SMILES notation for 1H-3-benzazepine-2-carbonyl chloride?
The canonical SMILES for 1H-3-benzazepine-2-carbonyl chloride is O=C(Cl)C1=NC=Cc2ccccc2C1.
What is the InChIKey of 1H-3-benzazepine-2-carbonyl chloride?
The InChIKey is NCRPLMGLTMEFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO/c12-11(14)10-7-9-4-2-1-3-8(9)5-6-13-10/h1-6H,7H2.
What are the key properties of 1H-3-benzazepine-2-carbonyl chloride?
1H-3-benzazepine-2-carbonyl chloride has a molecular weight of 205.64 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine-2-carbonyl chloride is sourced from PubChem (CID 159742982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).